A Comprehensive Study on Pyrolysis Mechanism of Substituted β-O-4 Type Lignin Dimers.
A Comprehensive Study on Pyrolysis Mechanism of Substituted β-O-4 Type Lignin Dimers.
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取代-O-4型木质素二聚体热解机理的综合研究
DOI：
10.3390/ijms18112364
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发表时间：
2017-11-09
影响因子：
5.6
通讯作者：
Yang Y
中科院分区：
文献类型：
--
作者：
Jiang X;Lu Q;Hu B;Liu J;Dong C;Yang Y
为了解β-O-4型木质素二聚体的热解机理，提出了一个考虑烷基侧链和芳环上官能团（羟基、羟甲基和甲氧基）影响的热解模型。此外，还选取了5种β-O-4型木质素二聚体模型化合物，采用密度泛函理论（DFT）方法研究了它们的综合热解机理，进一步理解和验证了所提出的热解模型。结果表明，β-O-4型木质素二聚体的初始热解可能存在共11种机理，包括协同机理和均裂机理。协同机制是占主导地位的，相比，均裂机制在整个单分子分解途径。通过不同模型化合物揭示了11种热解机理的竞争性，并在充分考虑官能团效应的情况下对所提出的热解模型进行了排序。该热解模型可为预测β-O-4型木质素二聚体热解过程中的反应路径和产物提供理论依据。
In order to understand the pyrolysis mechanism of β-O-4 type lignin dimers, a pyrolysis model is proposed which considers the effects of functional groups (hydroxyl, hydroxymethyl and methoxyl) on the alkyl side chain and aromatic ring. Furthermore, five specific β-O-4 type lignin dimer model compounds are selected to investigate their integrated pyrolysis mechanism by density functional theory (DFT) methods, to further understand and verify the proposed pyrolysis model. The results indicate that a total of 11 pyrolysis mechanisms, including both concerted mechanisms and homolytic mechanisms, might occur for the initial pyrolysis of the β-O-4 type lignin dimers. Concerted mechanisms are predominant as compared with homolytic mechanisms throughout unimolecular decomposition pathways. The competitiveness of the eleven pyrolysis mechanisms are revealed via different model compounds, and the proposed pyrolysis model is ranked in full consideration of functional groups effects. The proposed pyrolysis model can provide a theoretical basis to predict the reaction pathways and products during the pyrolysis process of β-O-4 type lignin dimers.
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